Navigation

HEAS Data Platform · Materials Science Database

NbReMo2

Alexandria ALEX

Alex-ID: agm005685841 · Space group: P2/m (#10)

Basic Information

Formula
NbReMo2
Alex-ID
agm005685841
Elements
3
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
128.92
ų
Cell a
2.7639
Å
Cell b
8.9751
Å
Cell c
5.2762
Å
α angle
90.00
°
β angle
99.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbReMo2
Nb
2.00 · 25.0%
Re
2.00 · 25.0%
Mo
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.0833
eV/atom
Corrected total energy
-89.0264
eV
Raw total energy
-89.0264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
5.2526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4451_spg38

Decomposition

ReMo3 NbMo6 NbRe

Computed at

2023-07-12 09:17:36.906367

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685841).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005685841
data_agm005685841
_cell_length_a     2.76392
_cell_length_b     8.97511
_cell_length_c     5.27619
_cell_angle_alpha  89.99996
_cell_angle_beta   99.94348
_cell_angle_gamma  90.00000
_cell_volume       128.91780
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.00005 0.25000 0.49987 1.00000
  Nb2 Nb 0.99995 0.75000 0.50013 1.00000
  Re1 Re 0.49976 0.75000 0.00007 1.00000
  Re2 Re 0.50024 0.25000 0.99993 1.00000
  Mo1 Mo 0.75175 0.49996 0.75335 1.00000
  Mo2 Mo 0.24825 0.50004 0.24665 1.00000
  Mo3 Mo 0.75175 0.00004 0.75335 1.00000
  Mo4 Mo 0.24825 0.99996 0.24665 1.00000
Get direct link